N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 430422
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(c(sc1CCCNC(=O)c1cnc(nc1)c1ccncc1)C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N5OS/c1-12-13(2)25-16(23-12)4-3-7-20-18(24)15-10-21-17(22-11-15)14-5-8-19-9-6-14/h5-6,8-11H,3-4,7H2,1-2H3,(H,20,24)
• InChIKey: WOAWJLLWCFMEPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.143785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9899653
• LogD (pH = 7.4): 1.9931272
• Log P: 1.9931685
• 摩尔折射率: 108.2018 cm^3
• 极化性: 37.17618 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.51
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6